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[ CAS No. 1877-72-1 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 1877-72-1
Chemical Structure| 1877-72-1
Structure of 1877-72-1 * Storage: {[proInfo.prStorage]}

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Quality Control of [ 1877-72-1 ]

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Product Details of [ 1877-72-1 ]

CAS No. :1877-72-1 MDL No. :MFCD00002486
Formula : C8H5NO2 Boiling Point : -
Linear Structure Formula :(NC)(C6H4)COOH InChI Key :GYLKKXHEIIFTJH-UHFFFAOYSA-N
M.W : 147.13 Pubchem ID :15875
Synonyms :

Calculated chemistry of [ 1877-72-1 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 11
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.0
Num. rotatable bonds : 1
Num. H-bond acceptors : 3.0
Num. H-bond donors : 1.0
Molar Refractivity : 38.12
TPSA : 61.09 ?2

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -6.15 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.13
Log Po/w (XLOGP3) : 1.48
Log Po/w (WLOGP) : 1.26
Log Po/w (MLOGP) : 0.97
Log Po/w (SILICOS-IT) : 1.18
Consensus Log Po/w : 1.2

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 1.0
Bioavailability Score : 0.56

Water Solubility

Log S (ESOL) : -2.02
Solubility : 1.4 mg/ml ; 0.0095 mol/l
Class : Soluble
Log S (Ali) : -2.37
Solubility : 0.628 mg/ml ; 0.00427 mol/l
Class : Soluble
Log S (SILICOS-IT) : -1.84
Solubility : 2.15 mg/ml ; 0.0146 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.46

Safety of [ 1877-72-1 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P261-P305+P351+P338 UN#:N/A
Hazard Statements:H315-H319-H335 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 1877-72-1 ]

* All experimental methods are cited from the reference, please refer to the original source for details. We do not guarantee the accuracy of the content in the reference.

  • Downstream synthetic route of [ 1877-72-1 ]

[ 1877-72-1 ] Synthesis Path-Downstream   1~5

  • 1
  • [ 186581-53-3 ]
  • [ 1877-72-1 ]
  • [ 13531-48-1 ]
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  • [ 67-56-1 ]
  • [ 6952-59-6 ]
  • [ 201230-82-2 ]
  • [ 1877-72-1 ]
  • [ 13531-48-1 ]
  • 3
  • [ 6952-59-6 ]
  • [ 201230-82-2 ]
  • [ 1877-72-1 ]
  • [ 13531-48-1 ]
  • 4
  • [ 1877-72-1 ]
  • [ 4525-33-1 ]
  • [ 13531-48-1 ]
  • 5
  • [ 67-56-1 ]
  • [ 1877-72-1 ]
  • [ 13531-48-1 ]
YieldReaction ConditionsOperation in experiment
62% With sulfuric acid; for 12h;Reflux; To a stirred solution of 3-cyanobenzoic acid (XXVII; 6 g; 41 mmol) in methanol (80 mL) was added catalytic sulfuric acid (5 mL). The reaction mixture was heated to a reflux for 12 hours. The reaction mixture was cooled, concentrated under reduced pressure and diluted with water.The aqueous layer was extracted with ethyl acetate (3 x 50 mL). The combined organic layers were washed with sodium bicarbonate, brine, dried over Na2SO4, filtered and concentrated under vacuum to afford methyl 3-cyanobenzoate as a white solid (XXVIII; 3 g, 62percent yield). ?H NMR (400 MHz, CDC13): oe 8.36 (s, 1H), 8.26-8.24 (d, J = 8.0 Hz, 1H), 7.84-7.82 (d, J = 8.0 Hz, 1H), 7.63-7.58 (m 1H), 3.95 (s, 3H).
Preparation H11: Synthesis of 3-(thiazol-2-yl)benzoic Acid Preparation H11, Step 1: 10 g (0.068 mol) of 3-cyano benzoic acid was taken in 150 ml of dry dichloromethane and cooled to 0° C. Added 50 ml of oxalyl chloride drop wise followed by 5 drops of dry DMF. The reaction mixture was stirred at RT overnight. Dichloromethane was removed and dry methanol (50 ml) was added and stirred at rt for 2 h. Excess methanol was removed and the residue was dissolved in ethyl acetate. The ethyl acetate layer was washed with 10percent of sodium bicarbonate, brine and concentrated to give methyl 3-cyanobenzoate (7 g) as a white solid.
11.5 g With sulfuric acid; In toluene; at 70 - 100℃; for 5h; 10.0 g (0.068 mol) of 3-cyanobenzoic acid, 20 ml of toluene, 20 g (0.625 mol) of methanol and 0.4 g (0.004 mol) of concentrated sulfuric acid were placed in a reaction vessel and stirred for 5 hours while dehydrating at an internal temperature of 70 to 100 ° C. . The reaction solution was cooled and water was added to separate the solution. The organic layer was concentrated under reduced pressure to obtain 11.5 g of a white solid. Next, the whole amount of the obtained white solid was placed in a reaction vessel and dissolved in 40 ml of methanol, and 5.3 g (0.076 mol) of hydroxylamine hydrochloride was added thereto. 8.1 g (0.078 mol) of triethylamine was added and the mixture was stirred at 30 to 40 ° C. for 2 hours. The reaction solution was cooled, 8.1 g (0.079 mol) of acetic anhydride was added, and the mixture was further stirred for 30 minutes. After completion of the reaction, the reaction solution was cooled and placed in a pressure-resistant container, 0.67 g of 10percent palladium carbon catalyst and 0.34 g of water were added and reacted under a hydrogen pressure of 0.3 Mpa for 4 hours. The catalyst was separated by filtration and washed with methanol to obtain the desired methanol solution.
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